BioLiP

PDB

BioLiP

PDB CCD ID:

N1U

Number of entries in BioLiP:

Chemical formula:

C18 H18 Br N O4

InChI:

InChI=1S/C18H18BrNO4/c1-10-6-12(19)8-13-16(10)20(18(22)17(13)21)9-11-4-5-14(23-2)15(7-11)24-3/h4-8,17,21H,9H2,1-3H3/t17-/m0/s1

InChIKey:

QMCANAKFKPPQKX-KRWDZBQOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ccc(cc1OC)CN1c2c(C)cc(Br)cc2C(O)C1=O
OpenEye OEToolkits 2.0.7	Cc1cc(cc2c1N(C(=O)[C@H]2O)Cc3ccc(c(c3)OC)OC)Br
CACTVS 3.385	COc1ccc(CN2C(=O)[CH](O)c3cc(Br)cc(C)c23)cc1OC
CACTVS 3.385	COc1ccc(CN2C(=O)[C@@H](O)c3cc(Br)cc(C)c23)cc1OC
OpenEye OEToolkits 2.0.7	Cc1cc(cc2c1N(C(=O)C2O)Cc3ccc(c(c3)OC)OC)Br

Name:

(3S)-5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).